5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid

C18H25NO5 — CID 175578445

IUPAC5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid
SMILESCCCCCCCC(=O)O.CCc1cccc2oc(=O)[nH]c(=O)c12
InChIInChI=1S/C10H9NO3.C8H16O2/c1-2-6-4-3-5-7-8(6)9(12)11-10(13)14-7;1-2-3-4-5-6-7-8(9)10/h3-5H,2H2,1H3,(H,11,12,13);2-7H2,1H3,(H,9,10)
InChIKeySCGKYIREPCQFAZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.48
Rot. Bonds7

About 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid

5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid (PubChem CID 175578445) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid.

Molecular Properties

Compound Name5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid
PubChem CID175578445
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid
SMILESCCCCCCCC(=O)O.CCc1cccc2oc(=O)[nH]c(=O)c12
InChIInChI=1S/C10H9NO3.C8H16O2/c1-2-6-4-3-5-7-8(6)9(12)11-10(13)14-7;1-2-3-4-5-6-7-8(9)10/h3-5H,2H2,1H3,(H,11,12,13);2-7H2,1H3,(H,9,10)
InChIKeySCGKYIREPCQFAZ-UHFFFAOYSA-N
XLogP3.48
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
decanoic acid;pyrene
CID 87535233
pyrene;tetradecanoic acid
CID 161467828
[5-(hydroxymethyl)furan-2-yl]methanol;bis(octanoic acid)
CID 118471769
chromen-2-one;tetradecanoic acid
CID 175211555
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
octanoic acid;rhodium(3+)
CID 57349770
2-benzofuran-1,3-dione;octadecanoic acid
CID 88717434
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid?
The IUPAC name of 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid (CID 175578445) is 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid.
What is the SMILES notation for 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid?
The canonical SMILES for 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid is CCCCCCCC(=O)O.CCc1cccc2oc(=O)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid?
The InChIKey is SCGKYIREPCQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C8H16O2/c1-2-6-4-3-5-7-8(6)9(12)11-10(13)14-7;1-2-3-4-5-6-7-8(9)10/h3-5H,2H2,1H3,(H,11,12,13);2-7H2,1H3,(H,9,10).
What are the key properties of 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid?
5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-benzoxazine-2,4-dione;octanoic acid is sourced from PubChem (CID 175578445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).